CID 59256

102239-85-0

Structural Information

Molecular Formula

C₂₀H₂₅NO₃

SMILES

COC1=C(C=CC(=C1)N)OCCCCCCC(=O)C2=CC=CC=C2

InChI

InChI=1S/C20H25NO3/c1-23-20-15-17(21)12-13-19(20)24-14-8-3-2-7-11-18(22)16-9-5-4-6-10-16/h4-6,9-10,12-13,15H,2-3,7-8,11,14,21H2,1H3

InChIKey

OUSJFBMSVSXUNR-UHFFFAOYSA-N

Compound name

7-(4-amino-2-methoxyphenoxy)-1-phenylheptan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 327.18344 Da
Monoisotopic Mass: 4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	328.190716	180.6
[M+Na]+	350.172658	185.2
[M-H]-	326.176164	185.9
[M+NH4]+	345.217263	193.7
[M+K]+	366.146598	181.2
[M+H-H2O]+	310.180700	171.5
[M+HCOO]-	372.181641	203.1
[M+CH3COO]-	386.197291	212.7
[M+Na-2H]-	348.158106	182.0
[M]+	327.18289142	183.7
[M]-	327.18398858	183.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.